4-[(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 207127
• 分子式: C27H33NO6
• 平均质量: 467.55402
• 单一同位素质量: 467.23078778
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C27H33NO6/c1-15-18(9-10-24(29)28-13-16-5-7-17(8-6-16)25(30)31)26(32)34-23-12-22-20(11-19(15)23)21(14-33-22)27(2,3)4/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: NFIYTYXXELJWIG-FITNRVMRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263037
• PubChem CID: 1778131

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3888438
• LogD (pH = 7.4): 1.6299837
• Log P: 4.5051413
• 摩尔折射率: 127.2659 cm^3
• 极化性: 50.45449 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds